Instructions for accessing the dataset for "First-principles
anharmonic vibrational study of the structure of calcium silicate
perovskite under lower mantle conditions"

Description of directories within dataset:
CaSiO3 -> NewCalcs ->
   Post-Perovskite                          contains geometry optimisation data for post-perovskite structure
   Pm-3m ->                                 contains data corresponding to the cubic perovskite structure and its distortions
      Bash, Fortran, programs               contain Bash and Fortran programs used to calculate the data contained in the other directories
      100GPa, 128GPa, 132GPa, 135GPa ->     contain data corresponding to the structures at each of the given pressures
        CreatingDistortedStructs            contains files used to follow the soft modes of the cubic structure at various q points, in order to generate distorted structures
	MappingCalcs ->                     contains data related to the mapping of the BO surface and VSCF calculations
	   Cubic, RPoint2Distortion, RPoint3Distortion ->     contain data corresponding to the specified structures
	      VSCF                          contains files, collated from the various supercells, used to calculate the anharmonic free energy with VSCF - results shown in vscf.out
	      Supercell_* ->                contain data calculated within a given supercell, which corresponds to the q-points detailed in kpoints.dat
	         Ground_State               contains a calculation of the equilibrium structure in this supercell
		 Equil                      contains files used to obtain the symmetry operations of this supercell
	         Forces                     contains calculations with atoms slightly displacing to obtain the harmonic dynamical matrix by finite differences
		 LTE                        contains files used to calculate the harmonic energy and eigenvectors from the force constants found in Forces
		 BO_Mapping ->              contains calculations used to map the BO surface along each of the harmonic normal modes
		    Mode_*                  contains calculations corresponding to the given harmonic normal mode
		    total_output            contains results from all modes in this supercell, collated into one directory


All files should be readable using a text editor. .castep files are
output files from the CASTEP code, .cell and .param files are input
files for CASTEP, .dat files contain various pieces of data depending
on context, .out files are output files from pieces of code not
connected to CASTEP, .err files are error output files, .sh files are
bash scripts, and .f90 files are Fortran code.